CID 165413775

3-[(4as,7ar)-4-[[(4s)-5-ethoxycarbonyl-4-(3-fluoro-2-methyl-phenyl)-2-thiazol-2-yl-1,4-dihydropyrimidin-6-yl]methyl]-5,7-dioxo-2,3,4a,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethyl-propanoic acid

Structural Information

Molecular Formula
C29H32FN5O7S
SMILES
CCOC(=O)C1=C(NC(=N[C@H]1C2=C(C(=CC=C2)F)C)C3=NC=CS3)CN4CCO[C@@H]5[C@H]4C(=O)N(C5=O)CC(C)(C)C(=O)O
InChI
InChI=1S/C29H32FN5O7S/c1-5-41-27(38)19-18(32-23(24-31-9-12-43-24)33-20(19)16-7-6-8-17(30)15(16)2)13-34-10-11-42-22-21(34)25(36)35(26(22)37)14-29(3,4)28(39)40/h6-9,12,20-22H,5,10-11,13-14H2,1-4H3,(H,32,33)(H,39,40)/t20-,21-,22+/m0/s1
InChIKey
FPUKTMCOHVQOHE-FDFHNCONSA-N
Compound name
3-[(4aS,7aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,7-dioxo-2,3,4a,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.2006 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.20788 243.7
[M+Na]+ 636.18982 248.0
[M-H]- 612.19332 248.6
[M+NH4]+ 631.23442 241.2
[M+K]+ 652.16376 243.9
[M+H-H2O]+ 596.19786 235.1
[M+HCOO]- 658.19880 242.2
[M+CH3COO]- 672.21445 258.1
[M+Na-2H]- 634.17527 233.7
[M]+ 613.20005 246.3
[M]- 613.20115 246.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.